N-[[3,5-difluoro-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]cyclopropanamine

C12H11F2N3S2 — CID 63806013

IUPACN-[[3,5-difluoro-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]cyclopropanamine
SMILESFc1cc(CNC2CC2)cc(F)c1Sc1nncs1
InChIInChI=1S/C12H11F2N3S2/c13-9-3-7(5-15-8-1-2-8)4-10(14)11(9)19-12-17-16-6-18-12/h3-4,6,8,15H,1-2,5H2
InChIKeyBCVYYNUYFZVUPD-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.22
Rot. Bonds5

About N-[[3,5-difluoro-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]cyclopropanamine

N-[[3,5-difluoro-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]cyclopropanamine (PubChem CID 63806013) has the molecular formula C12H11F2N3S2 and a molecular weight of 299.37 g/mol. Its IUPAC name is N-[[3,5-difluoro-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[3,5-difluoro-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]cyclopropanamine
PubChem CID63806013
Molecular FormulaC12H11F2N3S2
Molecular Weight299.37 g/mol
Exact Mass299.04
IUPAC NameN-[[3,5-difluoro-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]cyclopropanamine
SMILESFc1cc(CNC2CC2)cc(F)c1Sc1nncs1
InChIInChI=1S/C12H11F2N3S2/c13-9-3-7(5-15-8-1-2-8)4-10(14)11(9)19-12-17-16-6-18-12/h3-4,6,8,15H,1-2,5H2
InChIKeyBCVYYNUYFZVUPD-UHFFFAOYSA-N
XLogP3.22
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-difluoro-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[3,5-difluoro-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]cyclopropanamine (CID 63806013) is N-[[3,5-difluoro-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[3,5-difluoro-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[3,5-difluoro-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]cyclopropanamine is Fc1cc(CNC2CC2)cc(F)c1Sc1nncs1.
What is the InChIKey of N-[[3,5-difluoro-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]cyclopropanamine?
The InChIKey is BCVYYNUYFZVUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3S2/c13-9-3-7(5-15-8-1-2-8)4-10(14)11(9)19-12-17-16-6-18-12/h3-4,6,8,15H,1-2,5H2.
What are the key properties of N-[[3,5-difluoro-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]cyclopropanamine?
N-[[3,5-difluoro-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]cyclopropanamine has a molecular weight of 299.37 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-difluoro-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]cyclopropanamine is sourced from PubChem (CID 63806013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).